3-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 852218
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)11-23-12-19(9-16(23)25)4-6-22(7-5-19)15(24)8-14-10-20-18(27)21(3)17(14)26/h10,13H,4-9,11-12H2,1-3H3,(H,20,27)
• InChIKey: KAHVWALCWPZPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• Synonyms: 5-[2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78705466
• LogD (pH = 7.4): -0.78734845
• Log P: -0.7870502
• Molar Refractivity: 99.4104 cm^3
• Polarizability: 38.20779 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.98
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4